GENERAL INFO

Title: 000015038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 O 1 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1226.77237712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5157 -1.2904 -3.2315 5.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8378 -129.1742 -136.7062 -4.5210 -7.4964 -2.1701

JOB |

Energies

Energy Value Units
SCF Done: -1226.77226082 Eh
Zero-point correction 0.331423 Eh
Thermal correction to Energy 0.352901 Eh
Thermal correction to Enthalpy 0.353846 Eh
Thermal correction to Gibbs Free Energy 0.278660 Eh
Sum of electronic and zero-point Energies -1226.440838 Eh
Sum of electronic and thermal Energies -1226.419359 Eh
Sum of electronic and thermal Enthalpies -1226.418415 Eh
Sum of electronic and thermal Free Energies -1226.493600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7419 -1.3479 -2.8624 5.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4916 -129.4247 -134.8937 -4.0094 -7.4464 -1.1933

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